Etocarlide

Base Information

• Chemical Name: Etocarlide
• CAS No.: 1234-30-6
• Molecular Formula: C17H20 N2 O2 S
• Molecular Weight: 316.424
• Hs Code.: 2930909090
• UNII: 46V3V5EQAM
• DSSTox Substance ID: DTXSID0046197
• Nikkaji Number: J21.211C
• Wikidata: Q27258961
• NCI Thesaurus Code: C65584
• ChEMBL ID: CHEMBL1354007
• Mol file: 1234-30-6.mol

Synonyms:ethoxyd

Chemical Property of Etocarlide

Chemical Property:

• Vapor Pressure: 3.75E-08mmHg at 25°C
• Boiling Point: 446.1°Cat760mmHg
• Flash Point: 223.6°C
• PSA: 74.61000
• Density: 1.222g/cm³
• LogP: 4.43890
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 316.12454906
• Heavy Atom Count: 22
• Complexity: 295

Purity/Quality:

98%min ^*data from raw suppliers

N,N''-Bis(4-ethoxyphenyl)thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC

Technology Process of Etocarlide

There total 12 articles about Etocarlide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

carbon disulfide (75-15-0,12122-00-8) + 4-Ethoxyaniline (156-43-4) → N,N'-bis-(4-ethoxy-phenyl)-thiourea (1234-30-6)

Guidance literature:

In neat (no solvent); at 160 ℃; for 0.0833333h; Microwave irradiation; Green chemistry;

DOI:10.1039/c3ra46270f

Reference yield: 80.0%

carbon disulfide (75-15-0,12122-00-8) + 1-ethoxy-4-nitrobenzene (100-29-8) → N,N'-bis-(4-ethoxy-phenyl)-thiourea (1234-30-6)

Guidance literature:

1-ethoxy-4-nitrobenzene; With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; for 3h;

carbon disulfide; With dmap; In ethanol; for 18h; Reflux;

DOI:10.1021/acs.orglett.1c01926

Reference yield: 3.0%

carbon disulfide (75-15-0,12122-00-8) + 4-Ethoxyaniline (156-43-4) + Diethyl maleate (141-05-9) → [3-(4-Ethoxy-phenyl)-4-oxo-2-thioxo-thiazolidin-5-yl]-acetic acid ethyl ester (73394-91-9) + N,N'-bis-(4-ethoxy-phenyl)-thiourea (1234-30-6)

Guidance literature:

In ethanol; at 70 ℃;

DOI:10.1002/ardp.19803130106

upstream raw materials:

5-amino-3H-1,2,4-dithiazole-3-thione

4-Ethoxyaniline

carbon disulfide

diethyl ether

Downstream raw materials:

(4-ethoxy-phenyl)-(3-ethyl-oxazolidin-2-ylidene)-amine

[3-(4-ethoxy-phenyl)-2-(4-ethoxy-phenylimino)-4-methyl-2,3-dihydro-thiazol-5-yl]-acetic acid

3-(4-ethoxy-phenyl)-2-(4-ethoxy-phenylimino)-thiazolidin-4-one

(6-ethoxy-benzothiazol-2-yl)-(4-ethoxy-phenyl)-amine

Refernces

• 1、 Ostrovskaya et al.. "-". . . Retrieved 1971.
• 2、 Bai, Jixiang,Wang, Tianxin,Dai, Botao,Liu, Qingchao,Yu, Peiyuan,Jia, Tiezheng. "Radical Anion Promoted Chemoselective Cleavage of Csp2-S Bond Enables Formal Cross-Coupling of Aryl Methyl Sulfones with Alcohols". supporting information. p. 5761 - 5765. Retrieved 2021/08/16.
• 3、 Ali, Yakub,Alam, Mohammad Sarwar,Hamid, Hinna,Husain, Asif,Dhulap, Abhijeet,Hussain, Firasat,Bano, Sameena,Kharbanda, Chetna. "Molecular modeling and synthesis of some new 2-imino-4-thiazolidinone derivatives with promising TNF-α inhibitory activity". . p. 711 - 723. Retrieved 2016/01/12.